CID 486571

Benzyl n-[(1s)-1-benzyl-2-[[(3s)-3-[[(2s)-2-(benzyloxycarbonylamino)-3-phenyl-propanoyl]amino]-4-hydroxy-butyl]amino]-2-oxo-ethyl]carbamate

Structural Information

Molecular Formula
C38H42N4O7
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)NCC[C@@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C38H42N4O7/c43-25-32(40-36(45)34(24-29-15-7-2-8-16-29)42-38(47)49-27-31-19-11-4-12-20-31)21-22-39-35(44)33(23-28-13-5-1-6-14-28)41-37(46)48-26-30-17-9-3-10-18-30/h1-20,32-34,43H,21-27H2,(H,39,44)(H,40,45)(H,41,46)(H,42,47)/t32-,33-,34-/m0/s1
InChIKey
GQOUKHFSTVRGFS-AFEGWXKPSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-hydroxy-4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

666.30536 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.31264 253.5
[M+Na]+ 689.29458 245.0
[M-H]- 665.29808 260.6
[M+NH4]+ 684.33918 248.0
[M+K]+ 705.26852 244.2
[M+H-H2O]+ 649.30262 239.5
[M+HCOO]- 711.30356 269.2
[M+CH3COO]- 725.31921 276.0
[M+Na-2H]- 687.28003 250.6
[M]+ 666.30481 252.5
[M]- 666.30591 252.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.